2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide

C22H25FN4O4S2 — CID 15995688

IUPAC2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCc1sc2ncn(CC(=O)Nc3ccccc3F)c(=O)c2c1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C22H25FN4O4S2/c1-13-8-14(2)10-27(9-13)33(30,31)20-15(3)32-21-19(20)22(29)26(12-24-21)11-18(28)25-17-7-5-4-6-16(17)23/h4-7,12-14H,8-11H2,1-3H3,(H,25,28)
InChIKeyMDOCMVJDIIDGKN-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.21
Rot. Bonds5

About 2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide

2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 15995688) has the molecular formula C22H25FN4O4S2 and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
PubChem CID15995688
Molecular FormulaC22H25FN4O4S2
Molecular Weight492.60 g/mol
Exact Mass492.13
IUPAC Name2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCc1sc2ncn(CC(=O)Nc3ccccc3F)c(=O)c2c1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C22H25FN4O4S2/c1-13-8-14(2)10-27(9-13)33(30,31)20-15(3)32-21-19(20)22(29)26(12-24-21)11-18(28)25-17-7-5-4-6-16(17)23/h4-7,12-14H,8-11H2,1-3H3,(H,25,28)
InChIKeyMDOCMVJDIIDGKN-UHFFFAOYSA-N
XLogP3.21
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 46506190
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 3329683
2-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 98186566
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 98460613
N-(2-bromo-4-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 4059269
2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 40824782
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 98186547
3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409206
N-(2-bromo-4,6-difluorophenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 3531571
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide
CID 98190792
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 4070861
N-butyl-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 4137612

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide (CID 15995688) is 2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide is Cc1sc2ncn(CC(=O)Nc3ccccc3F)c(=O)c2c1S(=O)(=O)N1CC(C)CC(C)C1.
What is the InChIKey of 2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is MDOCMVJDIIDGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4S2/c1-13-8-14(2)10-27(9-13)33(30,31)20-15(3)32-21-19(20)22(29)26(12-24-21)11-18(28)25-17-7-5-4-6-16(17)23/h4-7,12-14H,8-11H2,1-3H3,(H,25,28).
What are the key properties of 2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide?
2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 492.60 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 15995688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).